| .. |
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system
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Simplified young and kathleen system.make names
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2024-02-28 09:01:42 +00:00 |
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utilities
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 11:42:29 +00:00 |
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.gitignore
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Ignore etags TAGS file
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2023-06-09 16:30:01 +01:00 |
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DFT_D2_module.f90
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Add full stress calculation
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2022-06-10 10:42:20 +01:00 |
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DMMinModule.f90
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Tidying DM restart for strange use cases
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2023-09-14 14:11:38 +01:00 |
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DiagModule.f90
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Changed the size of 'w', and renamed 'w' and 'local_w'.
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2023-08-02 10:52:46 +09:00 |
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DiagModuleDUMMY.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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H_matrix_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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Hilbert3D.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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Integrators_module.f90
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Updates to output centred on MD (includes some refactoring)
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2022-10-04 17:31:25 +01:00 |
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Makefile
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Changed default system.make behaviour, tidied up files
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2024-02-27 12:19:47 +00:00 |
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Makefile.Doc
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Fix missing file to allow compilation
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2020-01-24 17:01:58 +00:00 |
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McWeeny.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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PAO_grid_transform_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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PosTan_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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Pulay.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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README.md
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Adding basic directory structure via README files
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2019-04-12 14:00:20 +01:00 |
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S_matrix_module.f90
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Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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ScalapackFormat.f90
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Fix indentation
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2023-11-03 14:42:25 +00:00 |
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SelfCon_module.f90
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Bug in the if-statement before calling dump_pos_and_matrices has been removed.
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2023-08-03 11:11:39 +09:00 |
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UpdateInfo_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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UpdateMember_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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XC_CQ_module.f90
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Updates for non-SCF stress
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2023-07-25 15:10:50 +01:00 |
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XC_LibXC_v4_module.f90
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Correct array references and allocation in LibXC modules
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2024-02-15 16:03:50 +00:00 |
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XC_LibXC_v5_module.f90
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Correct array references and allocation in LibXC modules
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2024-02-15 16:03:50 +00:00 |
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XLBOMD_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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atom_dispenser_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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atomic_density.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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atoms.module.f90
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On-going updates to output reworking (cg, sqnm, md)
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2022-09-27 08:11:24 +01:00 |
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auxiliary_types.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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basic_types.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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biblio_module.f90
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Final stages of output reworking
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2022-10-10 08:54:10 +01:00 |
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blip_gradient.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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blip_grid_transform_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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blip_minimisation.module.f90
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Updates for blips as a basis
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2022-12-14 13:06:53 +09:00 |
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blip_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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blip_pao_values.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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block_module.f90
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First pass for output levels 0-2
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2022-09-23 16:15:43 +01:00 |
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bucket_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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build_PAO_matrices.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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calc_matrix_elements_module.f90
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Remove unused axpy
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2023-08-29 14:30:08 +01:00 |
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cdft_data_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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cdft_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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comm.obj
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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comm_array_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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comms_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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constraint_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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construct_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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control.f90
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Merge pull request #319 from OrderN/f-variable-temperature-exit-cases
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2024-02-20 11:50:22 +01:00 |
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cover_module.f90
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Final stages of output reworking
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2022-10-10 08:54:10 +01:00 |
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datatypes_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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density_module.f90
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Fix error in electron number for charged cells
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2022-12-13 13:00:38 +09:00 |
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deps.obj
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 11:42:29 +00:00 |
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dimens_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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energy.obj
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Adding polarisation module and extra variables neeeded
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2023-01-16 10:43:55 +00:00 |
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energy_module.f90
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secure ASE output printing when using ordern => no eigenstates
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2023-01-10 19:00:20 +01:00 |
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exx.obj
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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exx_evalpao.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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exx_io.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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exx_kernel_default.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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exx_memory.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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exx_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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exx_types.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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fft_ffte.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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fft_fftw3.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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fft_gpfa.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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fft_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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force_module.f90
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Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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forces.obj
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Updates to output centred on MD (includes some refactoring)
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2022-10-04 17:31:25 +01:00 |
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functions_module.f90
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Correcting headers and removing redundant variable
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2022-06-29 11:51:29 +01:00 |
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functions_on_grid_module.f90
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Change griddata to allocatable
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2023-06-29 17:05:15 +01:00 |
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generic_blas.f90
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Initial version of SQNM algorithm
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2021-05-26 16:48:48 +01:00 |
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generic_comms.f90
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Updates to enable spin for polarisation
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2023-06-22 15:04:54 +01:00 |
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global_module.f90
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Removed num_threads from global
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2023-08-25 12:29:38 +01:00 |
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grid_index.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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group_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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hartree.f90
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Small tidying to remove unneeded if
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2023-06-05 17:55:22 +01:00 |
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initial_read_module.f90
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Merge pull request #319 from OrderN/f-variable-temperature-exit-cases
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2024-02-20 11:50:22 +01:00 |
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initialisation_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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input_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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io_module.f90
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Changed the format of the forces written in extXYZ output (io_module.f90).
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2023-10-06 16:28:40 +09:00 |
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ion_electrostatic_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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ionic_data.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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ionics.obj
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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logicals_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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main.f90
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Removed num_threads from global
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2023-08-25 12:29:38 +01:00 |
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makedeps
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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matrix.obj
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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matrix_comms_module.f90
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On-going updates to output reworking (cg, sqnm, md)
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2022-09-27 08:11:24 +01:00 |
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matrix_data_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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matrix_elements_module.f90
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Change distance criteria to be consistent
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2024-01-18 15:03:05 +00:00 |
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matrix_module.f90
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Zero indices which will be checked by maxval
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2023-12-20 14:49:08 +00:00 |
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maxima_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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md_control_module.f90
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Added call to io_assign.
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2024-01-29 10:48:34 +09:00 |
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md_misc_module.f90
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Reverted line removal in md_misc_module.f90.
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2024-01-29 10:44:07 +09:00 |
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md_model_module.f90
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Significant tidying of output mainly focussing on units
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2022-10-13 14:46:17 +01:00 |
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memory_module.f90
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Significant tidying of output mainly focussing on units
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2022-10-13 14:46:17 +01:00 |
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minimise.f90
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Tidying DM restart for strange use cases
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2023-09-14 14:11:38 +01:00 |
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module_template.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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move_atoms.module.f90
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Fixed problems with non-SCF forces and structural optimisation
|
2023-07-19 10:59:09 +09:00 |
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mpi.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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mult_init_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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mult_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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multiply_kernel_default.f90
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Merge pull request #297 from OrderN/f-output-multiply-kernel
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2024-01-11 09:06:38 +00:00 |
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multiply_kernel_gemm.f90
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Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
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2024-01-16 14:48:35 +00:00 |
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multiply_kernel_ompDoii.f90
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Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
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2024-01-16 14:48:35 +00:00 |
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multiply_kernel_ompDoik.f90
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Merge pull request #297 from OrderN/f-output-multiply-kernel
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2024-01-11 09:06:38 +00:00 |
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multiply_kernel_ompDoji.f90
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Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
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2024-01-16 14:48:35 +00:00 |
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multiply_kernel_ompDojk.f90
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Merge pull request #297 from OrderN/f-output-multiply-kernel
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2024-01-11 09:06:38 +00:00 |
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multiply_kernel_ompGemm.f90
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Merge pull request #297 from OrderN/f-output-multiply-kernel
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2024-01-11 09:06:38 +00:00 |
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multiply_kernel_ompGemm_m.f90
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Merge pull request #297 from OrderN/f-output-multiply-kernel
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2024-01-11 09:06:38 +00:00 |
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multiply_kernel_ompTsk.f90
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Add ID strings to matrix multiplication kernels and write out
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2023-12-20 14:43:05 +00:00 |
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multiply_module.f90
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Zero indices which will be checked by maxval
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2023-12-20 14:49:08 +00:00 |
|
multisiteSF_module.f90
|
Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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naba_blk_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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nlpf2blip.f90
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Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
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numbers_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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odd.obj
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Add dummy OMP module for compiling without -fopenmp
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2023-08-24 09:17:25 +01:00 |
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ol_ang_coeff_subs.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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ol_bessel_transforms.f90
|
Hotfix for memory leak in Bessel transforms
|
2020-05-18 10:58:08 +01:00 |
|
ol_int_datatypes.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
|
ol_rad_table_subs.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
omp_module.f90
|
Add number of OMP threads to output for record-keeping
|
2023-06-14 11:26:13 +01:00 |
|
omp_moduleDUMMY.f90
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Add dummy OMP module for compiling without -fopenmp
|
2023-08-24 09:17:25 +01:00 |
|
overlap.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pao2blip.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
pao2blip.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pao_array_utility_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
pao_format.f90
|
Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
pao_minimisation.module.f90
|
Bug in the if-statement before calling dump_pos_and_matrices has been removed.
|
2023-08-03 11:11:39 +09:00 |
|
periodic_table_module.f90
|
Updating k-point output and atomic coordinates
|
2022-09-23 15:47:44 +01:00 |
|
polarisation_module.f90
|
Updates to enable spin for polarisation
|
2023-06-22 15:04:54 +01:00 |
|
potential_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
primary_module.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
pseudo_tm.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pseudo_tm_info.f90
|
Merge branch 'develop' into f-rework-output
|
2022-09-29 13:48:48 +01:00 |
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pseudo_tm_module.f90
|
On-going updates to output reworking (cg, sqnm, md)
|
2022-09-27 08:11:24 +01:00 |
|
pseudopotential.module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
pseudopotential_common.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
read_pao_info.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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read_support_spec.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
references.f90
|
Final stages of output reworking
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2022-10-10 08:54:10 +01:00 |
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rng_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
|
set_blipgrid_module.f90
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Change distance criteria to be consistent
|
2024-01-18 15:03:05 +00:00 |
|
set_bucket_module.f90
|
Change distance criteria to be consistent
|
2024-01-18 15:03:05 +00:00 |
|
setgrid_new.obj
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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sfc_partitions_module.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
species_module.f90
|
Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
splines_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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store_matrix_module.f90
|
Updates for blips as a basis
|
2022-12-14 13:06:53 +09:00 |
|
support_spec_format.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
symmetry.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
templateFun
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
templateMeth
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
templateMod
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
templateType
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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templateVar
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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test_force_module.f90
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Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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timer_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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timer_stdclocks_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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trans_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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units.module.f90
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Implement stress and refactor parameter code
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2022-06-09 15:36:10 +01:00 |
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vdWDFT_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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vdWMesh_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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verstr.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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